(19S)-19-ethyl-10-fluoro-19-hydroxy-8-methyl-5-(1-piperazin-1-ylethyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione

C27H29FN4O4 — CID 176882048

IUPAC(19S)-19-ethyl-10-fluoro-19-hydroxy-8-methyl-5-(1-piperazin-1-ylethyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
SMILESCC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1c(C(C)N3CCNCC3)ccc(C)c1c2F
InChIInChI=1S/C27H29FN4O4/c1-4-27(35)19-11-20-23-17(12-32(20)25(33)18(19)13-36-26(27)34)22(28)21-14(2)5-6-16(24(21)30-23)15(3)31-9-7-29-8-10-31/h5-6,11,15,29,35H,4,7-10,12-13H2,1-3H3/t15?,27-/m0/s1
InChIKeyMEOJVPLMIISVCJ-KSKVVAMCSA-N
MW492.55 g/mol
LogP2.49
Rot. Bonds3

About (19S)-19-ethyl-10-fluoro-19-hydroxy-8-methyl-5-(1-piperazin-1-ylethyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione

(19S)-19-ethyl-10-fluoro-19-hydroxy-8-methyl-5-(1-piperazin-1-ylethyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione (PubChem CID 176882048) has the molecular formula C27H29FN4O4 and a molecular weight of 492.55 g/mol. Its IUPAC name is (19S)-19-ethyl-10-fluoro-19-hydroxy-8-methyl-5-(1-piperazin-1-ylethyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione.

Molecular Properties

Compound Name(19S)-19-ethyl-10-fluoro-19-hydroxy-8-methyl-5-(1-piperazin-1-ylethyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
PubChem CID176882048
Molecular FormulaC27H29FN4O4
Molecular Weight492.55 g/mol
Exact Mass492.22
IUPAC Name(19S)-19-ethyl-10-fluoro-19-hydroxy-8-methyl-5-(1-piperazin-1-ylethyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
SMILESCC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1c(C(C)N3CCNCC3)ccc(C)c1c2F
InChIInChI=1S/C27H29FN4O4/c1-4-27(35)19-11-20-23-17(12-32(20)25(33)18(19)13-36-26(27)34)22(28)21-14(2)5-6-16(24(21)30-23)15(3)31-9-7-29-8-10-31/h5-6,11,15,29,35H,4,7-10,12-13H2,1-3H3/t15?,27-/m0/s1
InChIKeyMEOJVPLMIISVCJ-KSKVVAMCSA-N
XLogP2.49
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.55
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (19S)-19-ethyl-10-fluoro-19-hydroxy-8-methyl-5-(1-piperazin-1-ylethyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione with MolForge

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Related Compounds

(19S)-10-[(1R)-1-(3,9-diazaspiro[5.5]undecan-3-yl)ethyl]-19-ethyl-6-fluoro-19-hydroxy-7-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione
CID 172508425
(19S)-10-(chloromethyl)-19-ethyl-8-fluoro-19-hydroxy-7-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione
CID 172570675
(10S)-10-ethyl-10-hydroxy-17-[(1S)-1-(2-hydroxypropan-2-ylamino)ethyl]-8,21,23-trioxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione
CID 176882055
19-ethyl-19-hydroxy-8,10-dimethyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
CID 10429595
(10S)-10-ethyl-18-fluoro-10,19-dihydroxy-8-oxa-4,15-diazahexacyclo[14.6.1.02,14.04,13.06,11.020,23]tricosa-1,6(11),12,14,16,18,20(23)-heptaene-5,9-dione
CID 176814549
(19S)-19-ethyl-19-hydroxy-8-propan-2-yl-10-trimethylsilyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
CID 11465396
(19S)-10-[(1S)-1-aminoethyl]-19-ethyl-6-fluoro-19-hydroxy-7-[(R)-methylsulfinyl]-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
CID 172508350
(19S)-10-[(2S)-2-aminopropyl]-19-ethyl-6-fluoro-19-hydroxy-7-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione
CID 172508576
(19S)-19-ethyl-6-fluoro-19-hydroxy-10-[(1S)-1-(2-hydroxyethylamino)ethyl]-7-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione
CID 172508639
(19S)-19-ethyl-6-fluoro-19-hydroxy-10-[(3S)-3-hydroxybutyl]-7-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione
CID 171407910
(19S)-10-[(1S)-1-[2-(dimethylamino)ethylamino]ethyl]-19-ethyl-6-fluoro-19-hydroxy-7-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione
CID 172508427
(10S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24),21-octaene-5,9,23-trione
CID 170741578

Frequently Asked Questions

What is the IUPAC name of (19S)-19-ethyl-10-fluoro-19-hydroxy-8-methyl-5-(1-piperazin-1-ylethyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione?
The IUPAC name of (19S)-19-ethyl-10-fluoro-19-hydroxy-8-methyl-5-(1-piperazin-1-ylethyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione (CID 176882048) is (19S)-19-ethyl-10-fluoro-19-hydroxy-8-methyl-5-(1-piperazin-1-ylethyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione.
What is the SMILES notation for (19S)-19-ethyl-10-fluoro-19-hydroxy-8-methyl-5-(1-piperazin-1-ylethyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione?
The canonical SMILES for (19S)-19-ethyl-10-fluoro-19-hydroxy-8-methyl-5-(1-piperazin-1-ylethyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1c(C(C)N3CCNCC3)ccc(C)c1c2F.
What is the InChIKey of (19S)-19-ethyl-10-fluoro-19-hydroxy-8-methyl-5-(1-piperazin-1-ylethyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione?
The InChIKey is MEOJVPLMIISVCJ-KSKVVAMCSA-N. The full InChI is InChI=1S/C27H29FN4O4/c1-4-27(35)19-11-20-23-17(12-32(20)25(33)18(19)13-36-26(27)34)22(28)21-14(2)5-6-16(24(21)30-23)15(3)31-9-7-29-8-10-31/h5-6,11,15,29,35H,4,7-10,12-13H2,1-3H3/t15?,27-/m0/s1.
What are the key properties of (19S)-19-ethyl-10-fluoro-19-hydroxy-8-methyl-5-(1-piperazin-1-ylethyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione?
(19S)-19-ethyl-10-fluoro-19-hydroxy-8-methyl-5-(1-piperazin-1-ylethyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione has a molecular weight of 492.55 g/mol, XLogP of 2.49, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (19S)-19-ethyl-10-fluoro-19-hydroxy-8-methyl-5-(1-piperazin-1-ylethyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione is sourced from PubChem (CID 176882048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).